2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide

C25H27N7O3S — CID 59612370

IUPAC2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIInChI=1S/C25H27N7O3S/c1-36(34,35)21-9-7-18(8-10-21)22-6-3-11-32-24(22)28-25(29-32)27-19-4-2-5-20(16-19)31-14-12-30(13-15-31)17-23(26)33/h2-11,16H,12-15,17H2,1H3,(H2,26,33)(H,27,29)
InChIKeyWCLOWWVLZUYBIT-UHFFFAOYSA-N
MW505.60 g/mol
LogP2.15
Rot. Bonds7

About 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide

2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide (PubChem CID 59612370) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
PubChem CID59612370
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(N)=O)CC5)c4)nc23)cc1
InChIInChI=1S/C25H27N7O3S/c1-36(34,35)21-9-7-18(8-10-21)22-6-3-11-32-24(22)28-25(29-32)27-19-4-2-5-20(16-19)31-14-12-30(13-15-31)17-23(26)33/h2-11,16H,12-15,17H2,1H3,(H2,26,33)(H,27,29)
InChIKeyWCLOWWVLZUYBIT-UHFFFAOYSA-N
XLogP2.15
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide (CID 59612370) is 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide is CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCN(CC(N)=O)CC5)c4)nc23)cc1.
What is the InChIKey of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?
The InChIKey is WCLOWWVLZUYBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-36(34,35)21-9-7-18(8-10-21)22-6-3-11-32-24(22)28-25(29-32)27-19-4-2-5-20(16-19)31-14-12-30(13-15-31)17-23(26)33/h2-11,16H,12-15,17H2,1H3,(H2,26,33)(H,27,29).
What are the key properties of 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?
2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide has a molecular weight of 505.60 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 59612370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).